Li3SbS4
Li3SbS4 is a stable, semiconducting lithium-antimony sulfide used primarily in materials research for electrochemical applications.
About Li3SbS4
Li3SbS4 is a semiconducting ternary sulfide that maintains a position on the thermodynamic convex hull, indicating significant structural stability. This compound is characterized by its complex crystalline arrangements, with numerous reported structures highlighting its versatility in solid-state chemistry.
As a lithium-containing sulfide, it is of particular interest to researchers investigating advanced ionic conductors and battery materials. Its stable electronic profile makes it a compelling candidate for further exploration in the development of next-generation electrochemical devices.
Key Properties
Cross-validated computational properties for Li3SbS4, aggregated across 2 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li3SbS4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li3SbS4, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 2.15 | 0.0000 | -4.400 | 2.57 |
| I-42m (No. 121) | tetragonal | 2.10 | 0.0049 | -4.395 | 2.60 |
| Pmn21 (No. 31) | orthorhombic | 2.02 | 0.0129 | -0.951 | — |
| I-42m (No. 121) | tetragonal | 2.03 | 0.0155 | -0.948 | — |
| P2/c (No. 13) | monoclinic | 0.57 | 0.0554 | -0.908 | — |
| Cc (No. 9) | monoclinic | 1.47 | 0.0591 | -0.905 | — |
| Cc (No. 9) | monoclinic | 1.65 | 0.0602 | -4.340 | 2.61 |
| P2/c (No. 13) | monoclinic | 0.69 | 0.0622 | -4.338 | 3.08 |
| P-43m (No. 215) | cubic | 2.56 | 0.0712 | -4.329 | 1.92 |
| Pnma (No. 62) | orthorhombic | 1.45 | 0.0765 | -4.324 | 2.68 |
| P-43m (No. 215) | cubic | 2.30 | 0.1443 | -0.819 | — |
| P-43m (No. 215) | cubic | — | — | — | 1.92 |
Applications
Where Li3SbS4 is used.
Frequently Asked Questions
Common questions about Li3SbS4, answered from cross-validated data.
What is Li3SbS4?
Li3SbS4 is a stable, semiconducting lithium-antimony sulfide used primarily in materials research for electrochemical applications.
What is Li3SbS4 used for?
What is the band gap of Li3SbS4?
Is Li3SbS4 a metal, semiconductor, or insulator?
Is Li3SbS4 thermodynamically stable?
What is the crystal structure of Li3SbS4?
What is the density of Li3SbS4?
How many polymorphs of Li3SbS4 are known?
What elements does Li3SbS4 contain?
Where does the data for Li3SbS4 come from?
How It Compares
As a distinct member of the lithium-antimony-sulfide family, Li3SbS4 serves as a foundational reference point for understanding the stability and electronic behavior of complex sulfides. It represents a robust structural archetype that informs the design and synthesis of related ternary and quaternary chalcogenide systems.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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